(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium

C7H12O6PS+ — CID 130464068

IUPAC(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium
SMILESC=CCO[P+](=O)C(OS(C)(=O)=O)C(C)=O
InChIInChI=1S/C7H12O6PS/c1-4-5-12-14(9)7(6(2)8)13-15(3,10)11/h4,7H,1,5H2,2-3H3/q+1
InChIKeyRXMIMPMFLPCJEG-UHFFFAOYSA-N
MW255.21 g/mol
LogP0.82
Rot. Bonds7

About (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium

(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium (PubChem CID 130464068) has the molecular formula C7H12O6PS+ and a molecular weight of 255.21 g/mol. Its IUPAC name is (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium.

Molecular Properties

Compound Name(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium
PubChem CID130464068
Molecular FormulaC7H12O6PS+
Molecular Weight255.21 g/mol
Exact Mass255.01
IUPAC Name(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium
SMILESC=CCO[P+](=O)C(OS(C)(=O)=O)C(C)=O
InChIInChI=1S/C7H12O6PS/c1-4-5-12-14(9)7(6(2)8)13-15(3,10)11/h4,7H,1,5H2,2-3H3/q+1
InChIKeyRXMIMPMFLPCJEG-UHFFFAOYSA-N
XLogP0.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethoxy-(1-methylsulfonyloxy-2-propoxyprop-2-enyl)-oxophosphanium
CID 130464135
oxo-pent-4-en-2-yl-prop-2-enoxyphosphanium
CID 88759838
5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
CID 12977976
5-methylsulfonyloxyhex-3-en-2-yl acetate
CID 123401405
prop-2-enyl 3-chloro-4-oxopentanoate
CID 87737701
4-prop-2-enoxypent-3-en-2-one
CID 71367685
CID 123645963
CID 123645963
[(4S)-nona-1,8-dien-4-yl] methanesulfonate
CID 52952537
[cyano(methylsulfonyloxy)methyl]-ethoxy-oxophosphanium
CID 130464304
acetic acid;3-hydroperoxyprop-1-ene
CID 174162308
ethoxy-(2-methoxy-2-oxo-1-prop-2-enoyloxyethyl)-oxophosphanium
CID 130464050
1-methylsulfonyloxybutyl acetate
CID 141334009

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium?
The IUPAC name of (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium (CID 130464068) is (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium.
What is the SMILES notation for (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium?
The canonical SMILES for (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium is C=CCO[P+](=O)C(OS(C)(=O)=O)C(C)=O.
What is the InChIKey of (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium?
The InChIKey is RXMIMPMFLPCJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6PS/c1-4-5-12-14(9)7(6(2)8)13-15(3,10)11/h4,7H,1,5H2,2-3H3/q+1.
What are the key properties of (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium?
(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium has a molecular weight of 255.21 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium is sourced from PubChem (CID 130464068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).